MassBank Record: RP007501



 Lithocholenic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP007501
RECORD_TITLE: Lithocholenic Acid; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 75

CH$NAME: Lithocholenic Acid CH$NAME: AC1N11MC CH$NAME: 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C24H38O3 CH$EXACT_MASS: 374.2821 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C=CC3C2CCC4C3(CCC(C4)O)C)C CH$IUPAC: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-21,25H,4-10,12,14H2,1-3H3,(H,26,27) CH$LINK: PUBCHEM CID:3972785 CH$LINK: INCHIKEY FEGCPHIPSRBREU-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3192746
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.860 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 88.0748 MS$FOCUSED_ION: PRECURSOR_M/Z 375.2894 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-0a6r-0009000000-26a653c28029d1d481f6 PK$NUM_PEAK: 175 PK$PEAK: m/z int. rel.int. 67.054 56 1 89.12 38 1 100.0403 78 2 111.0098 40 1 121.087 38 1 129.0654 60 1 134.0451 48 1 140.0215 48 1 140.106 38 1 144.1159 64 1 144.1383 84 2 146.1168 58 1 152.0955 48 1 153.0895 90 2 155.0564 44 1 156.0437 54 1 157.1002 52 1 164.2705 42 1 165.1267 68 1 165.2225 42 1 166.0429 50 1 167.1016 66 1 167.1542 42 1 167.2001 54 1 169.1186 70 1 172.2032 38 1 173.0925 38 1 173.1788 72 1 175.1568 58 1 176.12 62 1 177.1647 40 1 178.0417 42 1 178.1225 58 1 179.1043 64 1 180.1147 42 1 181.0366 60 1 181.101 54 1 181.1221 150 4 182.0111 44 1 184.0515 58 1 185.1781 70 1 187.1367 54 1 189.1636 108 2 191.174 48 1 195.1364 172 4 200.1265 50 1 201.0914 40 1 201.1633 164 4 202.0983 68 1 203.0799 58 1 205.0064 38 1 205.0369 58 1 206.0446 44 1 207.1377 56 1 208.0155 42 1 210.1572 48 1 211.1476 38 1 214.0063 38 1 215.1083 66 1 215.1758 82 2 217.0773 66 1 217.1914 46 1 218.0247 50 1 218.1635 74 2 219.1493 38 1 220.0584 62 1 220.1531 66 1 221.1558 58 1 225.1711 38 1 226.1356 50 1 229.1839 38 1 229.197 114 3 231.0444 72 1 231.0827 54 1 231.1696 76 2 236.9985 44 1 237.1142 48 1 240.1737 38 1 241.1944 48 1 243.2099 148 4 243.9939 38 1 244.1084 62 1 244.2283 38 1 245.1609 46 1 246.9909 46 1 247.1687 58 1 249.0454 66 1 249.1746 42 1 250.1674 56 1 257.0385 50 1 257.2287 40 1 258.0096 40 1 260.9944 38 1 262.121 84 2 262.9991 42 1 263.0233 54 1 264.9932 50 1 265.1194 38 1 266.2483 48 1 267.2331 68 1 270.1716 42 1 273.1523 72 1 274.1921 76 2 275.1994 70 1 275.2745 42 1 276.0654 48 1 276.2049 94 2 276.2207 54 1 282.1003 52 1 284.1438 38 1 285.9907 48 1 286.0316 38 1 286.1329 58 1 287.1979 100 2 293.1979 66 1 296.2725 42 1 297.2581 54 1 300.2195 64 1 301.2134 58 1 306.0551 62 1 308.0009 38 1 309.1137 52 1 310.0679 64 1 310.0872 66 1 311.0456 46 1 311.1314 110 3 312.2377 74 2 312.2669 92 2 313.0852 46 1 314.1982 44 1 314.2381 42 1 314.2556 56 1 315.0934 56 1 317.1054 78 2 320.1673 40 1 321.1354 60 1 321.2566 136 3 322.1957 56 1 323.1384 50 1 323.2819 68 1 327.2342 72 1 328.2717 64 1 333.056 42 1 333.2848 50 1 338.1324 42 1 339.2672 1528 42 340.2699 198 5 341.1886 80 2 342.2274 62 1 343.0818 94 2 346.2237 74 2 348.0287 40 1 348.2673 78 2 350.1716 48 1 350.1992 60 1 350.2447 58 1 350.2561 50 1 352.1346 74 2 352.2585 46 1 354.2884 56 1 355.2615 108 2 357.2784 36138 999 358.282 9028 249 359.0093 46 1 359.0372 42 1 359.1551 66 1 359.2835 762 21 361.2148 56 1 362.2567 40 1 364.2469 98 2 366.0619 48 1 373.2716 306 8 375.2884 25612 708 377.266 190 5 377.295 680 18 //